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Synthesis, characterization, Hirshfeld surface and theoretical properties of \((\hbox {C}_{7}\hbox {H}_{10}\hbox {N})_{4} [\hbox {H}_{2}\hbox {P}_{2}\hbox {Mo}_{5}\hbox {O}_{23}]\cdot \hbox {H}_{2}\hbox {O}\)

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Abstract

The reaction of molybdic acid, phosphoric acid and copper(II) sulfate pentahydrate with m-toluidine in aqueous solution at room temperature furnished a new diphosphopentamolybdate (\(\hbox {C}_{7}\hbox {H}_{10}\hbox {N})_{4}[\hbox {H}_{2}\hbox {P}_{2}\hbox {Mo}_{5}\hbox {O}_{23}]\cdot \hbox {H}_{2}\hbox {O}\) (1). A single-crystal X-ray diffraction study showed that the compound crystallizes in the triclinic crystal system with space group \(P-1\) and unit cell constants, \(a~=~12.833\) (3) Å, \(b~=~13.9855\) (4) Å, \(c=14.9446\) (4) Å, \(\alpha =64.607\) (3)\({^{\circ }}\), \(\beta ~=~70.578\) (2)\({^{\circ }}\), \(\gamma \) = 65.713 (3)\({^{\circ }}\). The sample was also analyzed by energy dispersive spectroscopy (EDS), infrared spectroscopy (IR) and UV-visible spectroscopy. Using the refined atomic structure, Hirshfeld surface analysis and Semi-empirical calculations were performed to study the intermolecular interactions and calculate theoretical properties of 1.

Graphical Abstract

SYNOPSIS The title compound (\(\hbox {C}_{7}\hbox {H}_{10}\hbox {N})_{4}[\hbox {H}_{2}\hbox {P}_{2}\hbox {Mo}_{5}\hbox {O}_{23}]\cdot \hbox {H}_{2}\hbox {O}\) was synthesized and characterized by IR and UV spectroscopy, and its structure was solved by single crystal X-ray diffraction. The presence of the Mo, P, O, C and N atoms was confirmed by EDS analysis. The Hirshfeld surface analysis was performed to elucidate non-bonding interactions and theoretical properties were calculated.

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Acknowledgements

This work was supported by the Ministry of Higher Education and Scientific Research of Tunisia. The crystallographic part was supported by the project 15-12653S of the Czech Science Foundation using instruments of the ASTRA lab established within the Operation program Prague Competitiveness - Project CZ.2.16/3.1.00/24510.

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Authors and Affiliations

  1. Laboratoire de Matériaux, Cristallochimie et de Thermodynamique, Appliquée. Université Tunis El Manar, Faculté de Sciences de Tunis. Université de Monastir, Faculté des Sciences Monastir, 5019, Monastir, Tunisia

    Ali Harchani & Amor Haddad

  2. Institute of Physics ASCR, Na Slovance 2, 182 21, Praha 8, Czech Republic

    Monika Kučeráková & Michal Dušek

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  1. Ali Harchani
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  2. Monika Kučeráková
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Correspondence to Ali Harchani.

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Harchani, A., Kučeráková, M., Dušek, M. et al. Synthesis, characterization, Hirshfeld surface and theoretical properties of \((\hbox {C}_{7}\hbox {H}_{10}\hbox {N})_{4} [\hbox {H}_{2}\hbox {P}_{2}\hbox {Mo}_{5}\hbox {O}_{23}]\cdot \hbox {H}_{2}\hbox {O}\) . J Chem Sci 129, 1539–1547 (2017). https://doi.org/10.1007/s12039-017-1361-8

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